pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.24	Datawarrior	0	-1	O=C(O)[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	O=C([O-])[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	mol14622	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccccc1
4.2399998	OCHEM	0	-1	O=C(O)[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	O=C([O-])[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	mol14622	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccccc1
4.23999977111816	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	O=C([O-])[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	mol14622	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccccc1